ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -362.578338631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0935 -0.1884 1.2982 1.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1911 -46.4532 -42.4826 4.5757 0.1246 2.6767

JOB |

Energies

Energy Value Units
SCF Done: -362.578357387 Eh
Zero-point correction 0.132428 Eh
Thermal correction to Energy 0.141106 Eh
Thermal correction to Enthalpy 0.142051 Eh
Thermal correction to Gibbs Free Energy 0.098566 Eh
Sum of electronic and zero-point Energies -362.445929 Eh
Sum of electronic and thermal Energies -362.437251 Eh
Sum of electronic and thermal Enthalpies -362.436307 Eh
Sum of electronic and thermal Free Energies -362.479791 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1188 0.0865 -1.2876 1.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1012 -46.0967 -43.1212 -4.3912 0.5304 2.9394

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